CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186203 (2528032)

Formula C₂₇H₂₈F₂N₂O₄

MW 482.53

InChIKey LKVAZUVUTWEAJN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.76

logP 5.0727

PSA 82.89

MR 132.419

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -197.05752

PM7_Total_Energy_ev -6178.99473

PM7_Electronic_Energy_ev -54916.22801

PM7_Dipole_Debye 5.55755

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.486

PM7_LUMO_Energy_ev -0.72

PM7_COSMO_Area_square_ang 473.41

PM7_COSMO_Volue_cubic_ang 568.71

PM7_Electron_Affinity_ev 0.72

PM7_Ionization_Energy_ev 8.486

PM7_Energy_Gap_ev 7.766

PM7_Global_Hardness_ev 3.883

PM7_Global_Softness_ev 0.25753283543651817

PM7_Chemical_Potential_ev -4.603

PM7_Electronigativity_ev 4.603

PM7_Back_Donation_Energy_ev -0.97075

PM7_Electrophilicity_ev 2.7282525109451456

OPENEYE_Name 4-[2-(2,2-difluoroethoxy)phenyl]-6-(1-hydroxy-1-methyl-ethyl)-2-[4-(1-hydroxy-1-methyl-ethyl)phenyl]-3~{H}-pyrrolo[3,4-c]pyridin-1-one

SMILES c1ccc(c(c1)c2c3c(cc(n2)C(C)(C)O)C(=O)N(C3)c4ccc(cc4)C(C)(C)O)OCC(F)F

Canonical_SMILES FC(COc1ccccc1c1nc(cc2c1CN(C2=O)c1ccc(cc1)C(O)(C)C)C(O)(C)C)F

InChI 1/C27H28F2N2O4/c1-26(2,33)16-9-11-17(12-10-16)31-14-20-19(25(31)32)13-22(27(3,4)34)30-24(20)18-7-5-6-8-21(18)35-15-23(28)29/h5-13,23,33-34H,14-15H2,1-4H3

InChI_3D 1S/C27H28F2N2O4/c1-26(2,33)16-9-11-17(12-10-16)31-14-20-19(25(31)32)13-22(27(3,4)34)30-24(20)18-7-5-6-8-21(18)35-15-23(28)29/h5-13,23,33-34H,14-15H2,1-4H3

AuxInfo 1/0/N:20,21,22,23,1,2,3,8,4,5,6,7,9,19,24,13,14,10,11,12,15,17,25,16,18,26,27,34,35,28,29,30,31,32,33/E:(1,2)(3,4)(9,10)(11,12)(28,29)/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;;d3;d9;s11;s4d5;s6d7;d8s10;s10d12;s9;s11;s12;;;;;;s24;s13s20s21;s17s22s23;s16d17;s14s18s19;d18;s26;s27;s15s24;s25;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s31;s32;/rC:1.7386,-4.0043,0;.8753,-4.5088,0;1.7392,-3.0042,0;5.7986,.364,0;5.7987,-1.371,0;4.7934,.364,0;4.7936,-1.371,0;.0035,-4.0083,0;.868,.5079,0;.8674,-2.5037,0;1.736,0,0;1.736,-1.0071,0;6.2962,-.5034,0;4.2858,-.5035,0;-.0048,-3.0032,0;.868,-1.5037,0;;2.6938,.311,0;2.6938,-1.3184,0;7.2963,-1.5034,0;7.2961,.4966,0;-.37,1.365,0;-1.365,-.37,0;-1.7369,-3.0073,0;-2.6017,-3.5094,0;7.2962,-.5034,0;-.8675,.4975,0;0,-1.0058,0;3.2858,-.5036,0;3.0029,1.262,0;8.2962,-.5033,0;-1.735,.995,0;-.872,-2.5053,0;-2.0996,-4.3742,0;-3.1037,-2.6446,0;2.1723,-4.2532,0;.8772,-5.0088,0;2.1719,-2.7538,0;6.0493,.7967,0;6.0494,-1.8036,0;4.5447,.7977,0;4.5449,-1.8048,0;-.4281,-4.2606,0;.868,1.0079,0;3.1268,-1.5684,0;2.4904,-1.7752,0;6.7963,-1.5034,0;7.7963,-1.5033,0;7.2963,-2.0034,0;7.7961,.4967,0;6.7961,.4966,0;7.2961,.9966,0;-.8037,1.6137,0;.0637,1.1162,0;-.1213,1.7987,0;-1.7987,-.1213,0;-.9312,-.6187,0;-1.6137,-.8037,0;-1.9879,-2.5749,0;-1.4858,-3.4398,0;-3.0341,-3.7604,0;8.5462,-.9363,0;-1.7364,1.495,0;

Duplicates CHEMBL5186203

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186203.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186203.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186203.sdf

Formula	C₂₇H₂₈F₂N₂O₄
MW	482.53
InChIKey	LKVAZUVUTWEAJN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.76
logP	5.0727
PSA	82.89
MR	132.419
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-197.05752
PM7_Total_Energy_ev	-6178.99473
PM7_Electronic_Energy_ev	-54916.22801
PM7_Dipole_Debye	5.55755
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.486
PM7_LUMO_Energy_ev	-0.72
PM7_COSMO_Area_square_ang	473.41
PM7_COSMO_Volue_cubic_ang	568.71
PM7_Electron_Affinity_ev	0.72
PM7_Ionization_Energy_ev	8.486
PM7_Energy_Gap_ev	7.766
PM7_Global_Hardness_ev	3.883
PM7_Global_Softness_ev	0.25753283543651817
PM7_Chemical_Potential_ev	-4.603
PM7_Electronigativity_ev	4.603
PM7_Back_Donation_Energy_ev	-0.97075
PM7_Electrophilicity_ev	2.7282525109451456
OPENEYE_Name	4-[2-(2,2-difluoroethoxy)phenyl]-6-(1-hydroxy-1-methyl-ethyl)-2-[4-(1-hydroxy-1-methyl-ethyl)phenyl]-3~{H}-pyrrolo[3,4-c]pyridin-1-one
SMILES	c1ccc(c(c1)c2c3c(cc(n2)C(C)(C)O)C(=O)N(C3)c4ccc(cc4)C(C)(C)O)OCC(F)F
Canonical_SMILES	FC(COc1ccccc1c1nc(cc2c1CN(C2=O)c1ccc(cc1)C(O)(C)C)C(O)(C)C)F
InChI	1/C27H28F2N2O4/c1-26(2,33)16-9-11-17(12-10-16)31-14-20-19(25(31)32)13-22(27(3,4)34)30-24(20)18-7-5-6-8-21(18)35-15-23(28)29/h5-13,23,33-34H,14-15H2,1-4H3
InChI_3D	1S/C27H28F2N2O4/c1-26(2,33)16-9-11-17(12-10-16)31-14-20-19(25(31)32)13-22(27(3,4)34)30-24(20)18-7-5-6-8-21(18)35-15-23(28)29/h5-13,23,33-34H,14-15H2,1-4H3
AuxInfo	1/0/N:20,21,22,23,1,2,3,8,4,5,6,7,9,19,24,13,14,10,11,12,15,17,25,16,18,26,27,34,35,28,29,30,31,32,33/E:(1,2)(3,4)(9,10)(11,12)(28,29)/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;;d3;d9;s11;s4d5;s6d7;d8s10;s10d12;s9;s11;s12;;;;;;s24;s13s20s21;s17s22s23;s16d17;s14s18s19;d18;s26;s27;s15s24;s25;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s31;s32;/rC:1.7386,-4.0043,0;.8753,-4.5088,0;1.7392,-3.0042,0;5.7986,.364,0;5.7987,-1.371,0;4.7934,.364,0;4.7936,-1.371,0;.0035,-4.0083,0;.868,.5079,0;.8674,-2.5037,0;1.736,0,0;1.736,-1.0071,0;6.2962,-.5034,0;4.2858,-.5035,0;-.0048,-3.0032,0;.868,-1.5037,0;;2.6938,.311,0;2.6938,-1.3184,0;7.2963,-1.5034,0;7.2961,.4966,0;-.37,1.365,0;-1.365,-.37,0;-1.7369,-3.0073,0;-2.6017,-3.5094,0;7.2962,-.5034,0;-.8675,.4975,0;0,-1.0058,0;3.2858,-.5036,0;3.0029,1.262,0;8.2962,-.5033,0;-1.735,.995,0;-.872,-2.5053,0;-2.0996,-4.3742,0;-3.1037,-2.6446,0;2.1723,-4.2532,0;.8772,-5.0088,0;2.1719,-2.7538,0;6.0493,.7967,0;6.0494,-1.8036,0;4.5447,.7977,0;4.5449,-1.8048,0;-.4281,-4.2606,0;.868,1.0079,0;3.1268,-1.5684,0;2.4904,-1.7752,0;6.7963,-1.5034,0;7.7963,-1.5033,0;7.2963,-2.0034,0;7.7961,.4967,0;6.7961,.4966,0;7.2961,.9966,0;-.8037,1.6137,0;.0637,1.1162,0;-.1213,1.7987,0;-1.7987,-.1213,0;-.9312,-.6187,0;-1.6137,-.8037,0;-1.9879,-2.5749,0;-1.4858,-3.4398,0;-3.0341,-3.7604,0;8.5462,-.9363,0;-1.7364,1.495,0;
Duplicates	CHEMBL5186203
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186203.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186203.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186203.sdf